#------------------------------------------------------------------------------
#$Date: 2023-05-04 01:58:33 +0300 (Thu, 04 May 2023) $
#$Revision: 282966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712922.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712922
loop_
_publ_author_name
'Taha, Mohammad'
'Tshuva, Edit Y.'
_publ_section_title
;
 Phenolato Ti(IV) Hexacoordinate Complexes as Anticancer Chemotherapy:
 Enhancement of Solubility, Hydrolytic Stability, and Cytotoxicity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00984J
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H26 Br2 N2 O4 Ti, C H4 O'
_chemical_formula_sum            'C23 H30 Br2 N2 O5 Ti'
_chemical_formula_weight         622.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8428(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9779(2)
_cell_length_b                   12.62848(15)
_cell_length_c                   23.5892(4)
_cell_measurement_reflns_used    35278
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      29.2630
_cell_measurement_theta_min      2.2550
_cell_volume                     5010.34(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -31.00   0.50   95.00    --    8.48 -10.00-119.00   54
  2  ω    -22.00  71.00   0.50   95.00    --   -9.57  10.00  53.00  186
  3  ω    -90.00 -41.00   0.50   95.00    --   -9.57 -10.00-119.00   98
  4  ω    -58.00  37.00   0.50   95.00    --    8.48 -77.00 150.00  190
  5  ω    -12.00  85.00   0.50   95.00    --    8.48  37.00 150.00  194
  6  ω    -23.00  48.00   0.50   95.00    --    8.48 -99.00-150.00  142
  7  ω     -5.00  22.00   0.50   95.00    --   -9.57 -99.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247166000
_diffrn_orient_matrix_UB_12      -0.0062496000
_diffrn_orient_matrix_UB_13      -0.0265556000
_diffrn_orient_matrix_UB_21      -0.0341696000
_diffrn_orient_matrix_UB_22      0.0035071000
_diffrn_orient_matrix_UB_23      0.0141647000
_diffrn_orient_matrix_UB_31      -0.0006361000
_diffrn_orient_matrix_UB_32      0.0557156000
_diffrn_orient_matrix_UB_33      -0.0038766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69225
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.620
_diffrn_reflns_theta_min         1.982
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 7824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         24633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.743
_reflns_number_gt                20146
_reflns_number_total             24633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00984j2.cif
_cod_data_source_block           mohammadt4d
_cod_database_code               7712922
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C23H30Br2N2O5Ti
_chemical_oxdiff_usercomment     L5Ti
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.786
_shelx_estimated_absorpt_t_min   0.416
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O4MB(0.3) H4MB(0.3) C4MB(0.3) H4MA(0.3) H4MC(0.3) H4MD(0.3)
 O4MA(0.7) H4ME(0.7) C4MA(0.7) H4MF(0.7) H4MG(0.7) H4MH(0.7)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
  C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,
 H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C19(H19), C21(H21), C25(H25), C27(H27), C41(H41), C43(H43),
 C47(H47), C49(H49), C63(H63), C65(H65), C69(H69), C71(H71), C85(H85), C87(H87)
3.c Tetrahedral OH refined with riding coordinates:
 O1M(H1M), O2M(H2M), O4MB(H4MB), O4MA(H4ME)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C44(H44A,H44B,
 H44C), C51(H51A,H51B,H51C), C66(H66A,H66B,H66C), C73(H73A,H73B,H73C), C88(H88A,
 H88B,H88C), C1M(H1MA,H1MB,H1MC), C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC),
 C4MB(H4MA,H4MC,H4MD), C4MA(H4MF,H4MG,H4MH)
3.e Idealised tetrahedral OH refined as rotating group:
 O3M(H3M)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.851
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.97241(3) 0.77576(4) 0.87858(2) 0.04867(13) Uani 1 1 d . . . . .
Br2 Br 0.85119(3) 0.73904(4) 0.63626(3) 0.05130(14) Uani 1 1 d . . . . .
Ti1 Ti 0.85862(4) 0.47488(6) 0.77862(3) 0.02637(16) Uani 1 1 d . . . . .
O1 O 0.91846(18) 0.5615(2) 0.83215(13) 0.0349(7) Uani 1 1 d . . . . .
O2 O 0.94864(17) 0.4069(2) 0.75852(12) 0.0328(7) Uani 1 1 d . . . . .
O3 O 0.75894(17) 0.4907(2) 0.80449(13) 0.0333(7) Uani 1 1 d . . . . .
O4 O 0.82633(19) 0.5541(2) 0.71264(13) 0.0358(7) Uani 1 1 d . . . . .
N1 N 0.8648(2) 0.3567(3) 0.85055(15) 0.0309(8) Uani 1 1 d . . . . .
N2 N 0.8061(2) 0.3342(3) 0.72981(14) 0.0283(7) Uani 1 1 d . . . . .
C1 C 0.9636(2) 0.5512(4) 0.88310(19) 0.0313(9) Uani 1 1 d . . . . .
C2 C 0.9960(3) 0.6407(4) 0.9122(2) 0.0370(11) Uani 1 1 d . . . . .
C3 C 1.0433(3) 0.6337(4) 0.9644(2) 0.0448(12) Uani 1 1 d . . . . .
H3 H 1.064675 0.696402 0.982699 0.054 Uiso 1 1 calc R U . . .
C4 C 1.0600(3) 0.5367(5) 0.9905(2) 0.0471(13) Uani 1 1 d . . . . .
C5 C 1.0260(3) 0.4471(4) 0.9628(2) 0.0437(12) Uani 1 1 d . . . . .
H5 H 1.035737 0.379959 0.980462 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9782(3) 0.4527(4) 0.9097(2) 0.0353(10) Uani 1 1 d . . . . .
C7 C 1.1131(3) 0.5277(6) 1.0476(2) 0.0646(17) Uani 1 1 d . . . . .
H7A H 1.159883 0.573151 1.047279 0.097 Uiso 1 1 calc R U . . .
H7B H 1.130252 0.454054 1.053911 0.097 Uiso 1 1 calc R U . . .
H7C H 1.083592 0.550199 1.078422 0.097 Uiso 1 1 calc R U . . .
C8 C 0.9471(3) 0.3501(3) 0.88202(19) 0.0350(10) Uani 1 1 d . . . . .
H8A H 0.983410 0.326912 0.855003 0.042 Uiso 1 1 calc R U . . .
H8B H 0.948093 0.295161 0.912067 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8080(3) 0.3946(4) 0.88874(19) 0.0377(11) Uani 1 1 d . . . . .
H9A H 0.834890 0.446053 0.916595 0.045 Uiso 1 1 calc R U . . .
H9B H 0.790078 0.334098 0.910393 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7368(3) 0.4467(4) 0.8543(2) 0.0426(12) Uani 1 1 d . . . . .
H10A H 0.694354 0.393567 0.844214 0.051 Uiso 1 1 calc R U . . .
H10B H 0.715802 0.502802 0.877450 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8419(3) 0.2502(3) 0.82572(19) 0.0365(10) Uani 1 1 d . . . . .
H11A H 0.819107 0.207403 0.854638 0.044 Uiso 1 1 calc R U . . .
H11B H 0.890223 0.213533 0.816699 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7820(3) 0.2568(3) 0.77185(19) 0.0357(10) Uani 1 1 d . . . . .
H12A H 0.776030 0.185994 0.753799 0.043 Uiso 1 1 calc R U . . .
H12B H 0.729662 0.277820 0.782316 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8683(3) 0.2895(4) 0.69707(19) 0.0352(10) Uani 1 1 d . . . . .
H13A H 0.864275 0.323452 0.658945 0.042 Uiso 1 1 calc R U . . .
H13B H 0.859790 0.212471 0.691438 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9500(3) 0.3094(4) 0.7299(2) 0.0406(11) Uani 1 1 d . . . . .
H14A H 0.964129 0.251777 0.757925 0.049 Uiso 1 1 calc R U . . .
H14B H 0.990213 0.311213 0.703267 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7329(3) 0.3641(4) 0.69024(19) 0.0361(10) Uani 1 1 d . . . . .
H15A H 0.693587 0.394495 0.713036 0.043 Uiso 1 1 calc R U . . .
H15B H 0.709302 0.299256 0.671360 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7481(3) 0.4431(4) 0.64465(19) 0.0356(10) Uani 1 1 d . . . . .
C17 C 0.7916(3) 0.5354(4) 0.65920(19) 0.0350(10) Uani 1 1 d . . . . .
C18 C 0.7967(3) 0.6090(4) 0.6158(2) 0.0374(11) Uani 1 1 d . . . . .
C19 C 0.7622(3) 0.5924(5) 0.5602(2) 0.0496(14) Uani 1 1 d . . . . .
H19 H 0.767378 0.644453 0.531866 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7200(3) 0.5005(5) 0.5454(2) 0.0524(14) Uani 1 1 d . . . . .
C21 C 0.7135(3) 0.4266(4) 0.5885(2) 0.0447(12) Uani 1 1 d . . . . .
H21 H 0.684504 0.363142 0.579143 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6822(4) 0.4776(6) 0.4843(2) 0.0723(19) Uani 1 1 d . . . . .
H22A H 0.666037 0.544357 0.464877 0.108 Uiso 1 1 calc R U . . .
H22B H 0.635496 0.432293 0.484880 0.108 Uiso 1 1 calc R U . . .
H22C H 0.720849 0.441501 0.463687 0.108 Uiso 1 1 calc R U . . .
Br3 Br 0.48122(3) 0.41942(3) 0.73505(2) 0.03538(10) Uani 1 1 d . . . . .
Br4 Br 0.24041(3) 0.37057(4) 0.53160(2) 0.04753(13) Uani 1 1 d . . . . .
Ti2 Ti 0.21231(4) 0.54829(5) 0.70569(3) 0.02176(15) Uani 1 1 d . . . . .
O5 O 0.32039(16) 0.5293(2) 0.73402(11) 0.0278(6) Uani 1 1 d . . . . .
O6 O 0.16743(17) 0.4403(2) 0.74498(12) 0.0291(6) Uani 1 1 d . . . . .
O7 O 0.23165(16) 0.6877(2) 0.67897(12) 0.0264(6) Uani 1 1 d . . . . .
O8 O 0.19021(17) 0.4793(2) 0.63543(12) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.2008(2) 0.6245(2) 0.78993(14) 0.0241(7) Uani 1 1 d . . . . .
N4 N 0.08991(19) 0.6169(2) 0.68696(14) 0.0236(7) Uani 1 1 d . . . . .
C23 C 0.3697(2) 0.5532(3) 0.78075(16) 0.0233(8) Uani 1 1 d . . . . .
C24 C 0.4453(2) 0.5075(3) 0.79119(17) 0.0255(8) Uani 1 1 d . . . . .
C25 C 0.4975(2) 0.5289(3) 0.84104(18) 0.0303(9) Uani 1 1 d . . . . .
H25 H 0.548038 0.495339 0.847173 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4759(3) 0.5988(3) 0.88153(18) 0.0311(10) Uani 1 1 d . . . . .
C27 C 0.4020(2) 0.6482(3) 0.87041(18) 0.0293(9) Uani 1 1 d . . . . .
H27 H 0.387127 0.697924 0.897233 0.035 Uiso 1 1 calc R U . . .
C28 C 0.3493(2) 0.6267(3) 0.82115(17) 0.0251(8) Uani 1 1 d . . . . .
C29 C 0.5310(3) 0.6234(4) 0.9360(2) 0.0417(11) Uani 1 1 d . . . . .
H29A H 0.544270 0.698952 0.937017 0.063 Uiso 1 1 calc R U . . .
H29B H 0.579849 0.581599 0.937045 0.063 Uiso 1 1 calc R U . . .
H29C H 0.504616 0.605490 0.969173 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2728(2) 0.6899(3) 0.81048(18) 0.0290(9) Uani 1 1 d . . . . .
H30A H 0.264315 0.725888 0.846417 0.035 Uiso 1 1 calc R U . . .
H30B H 0.278735 0.745284 0.781673 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1916(2) 0.5370(3) 0.83130(17) 0.0296(9) Uani 1 1 d . . . . .
H31A H 0.163214 0.563465 0.862430 0.036 Uiso 1 1 calc R U . . .
H31B H 0.244651 0.511419 0.848538 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1448(3) 0.4466(3) 0.79983(18) 0.0296(9) Uani 1 1 d . . . . .
H32A H 0.156791 0.379149 0.820631 0.035 Uiso 1 1 calc R U . . .
H32B H 0.087054 0.460382 0.797169 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1303(2) 0.6960(4) 0.78278(18) 0.0307(9) Uani 1 1 d . . . . .
H33A H 0.145783 0.765724 0.768543 0.037 Uiso 1 1 calc R U . . .
H33B H 0.111933 0.707165 0.820394 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0625(2) 0.6501(3) 0.74099(17) 0.0283(9) Uani 1 1 d . . . . .
H34A H 0.039684 0.588269 0.758796 0.034 Uiso 1 1 calc R U . . .
H34B H 0.020112 0.703876 0.732707 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0936(2) 0.7070(3) 0.64649(18) 0.0276(9) Uani 1 1 d . . . . .
H35A H 0.049337 0.756800 0.649547 0.033 Uiso 1 1 calc R U . . .
H35B H 0.088192 0.680195 0.606711 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1721(2) 0.7637(3) 0.66076(18) 0.0295(9) Uani 1 1 d . . . . .
H36A H 0.185458 0.801719 0.626621 0.035 Uiso 1 1 calc R U . . .
H36B H 0.168647 0.816131 0.691521 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0325(2) 0.5346(3) 0.66011(17) 0.0273(9) Uani 1 1 d . . . . .
H37A H 0.032454 0.474387 0.686951 0.033 Uiso 1 1 calc R U . . .
H37B H -0.021601 0.565462 0.654757 0.033 Uiso 1 1 calc R U . . .
C38 C 0.0503(2) 0.4933(3) 0.60352(18) 0.0282(9) Uani 1 1 d . . . . .
C39 C 0.1271(3) 0.4624(3) 0.59510(18) 0.0280(9) Uani 1 1 d . . . . .
C40 C 0.1379(3) 0.4166(3) 0.54308(18) 0.0320(9) Uani 1 1 d . . . . .
C41 C 0.0737(3) 0.4024(4) 0.49999(19) 0.0399(11) Uani 1 1 d . . . . .
H41 H 0.082282 0.370458 0.464889 0.048 Uiso 1 1 calc R U . . .
C42 C -0.0012(3) 0.4334(4) 0.5074(2) 0.0392(11) Uani 1 1 d . . . . .
C43 C -0.0125(3) 0.4787(4) 0.55929(19) 0.0346(10) Uani 1 1 d . . . . .
H43 H -0.064444 0.500378 0.564913 0.042 Uiso 1 1 calc R U . . .
C44 C -0.0722(3) 0.4198(5) 0.4605(2) 0.0497(13) Uani 1 1 d . . . . .
H44A H -0.053299 0.396421 0.425080 0.075 Uiso 1 1 calc R U . . .
H44B H -0.100031 0.487587 0.453811 0.075 Uiso 1 1 calc R U . . .
H44C H -0.108626 0.366775 0.472509 0.075 Uiso 1 1 calc R U . . .
Br5 Br 0.50198(4) 0.69942(4) 0.38491(2) 0.06007(16) Uani 1 1 d . . . . .
Br6 Br 0.39360(3) 0.70801(3) 0.14667(2) 0.03920(11) Uani 1 1 d . . . . .
Ti3 Ti 0.40740(4) 0.40981(5) 0.26874(3) 0.02353(15) Uani 1 1 d . . . . .
O9 O 0.44522(18) 0.4919(2) 0.33190(12) 0.0304(6) Uani 1 1 d . . . . .
O10 O 0.30004(16) 0.4249(2) 0.28352(12) 0.0330(7) Uani 1 1 d . . . . .
O11 O 0.50179(16) 0.3455(2) 0.25409(12) 0.0307(6) Uani 1 1 d . . . . .
O12 O 0.39732(17) 0.4939(2) 0.20321(12) 0.0297(6) Uani 1 1 d . . . . .
N5 N 0.4182(2) 0.2753(3) 0.33040(14) 0.0272(7) Uani 1 1 d . . . . .
N6 N 0.3430(2) 0.2835(3) 0.21319(14) 0.0281(7) Uani 1 1 d . . . . .
C45 C 0.4490(2) 0.4878(3) 0.38915(17) 0.0286(9) Uani 1 1 d . . . . .
C46 C 0.4748(3) 0.5742(4) 0.4225(2) 0.0357(10) Uani 1 1 d . . . . .
C47 C 0.4779(3) 0.5740(4) 0.4809(2) 0.0481(13) Uani 1 1 d . . . . .
H47 H 0.494033 0.636209 0.501978 0.058 Uiso 1 1 calc R U . . .
C48 C 0.4578(3) 0.4843(4) 0.5094(2) 0.0440(12) Uani 1 1 d . . . . .
C49 C 0.4324(3) 0.3956(4) 0.47691(19) 0.0388(11) Uani 1 1 d . . . . .
H49 H 0.418538 0.333225 0.495813 0.047 Uiso 1 1 calc R U . . .
C50 C 0.4265(3) 0.3958(3) 0.41719(18) 0.0315(9) Uani 1 1 d . . . . .
C51 C 0.4600(5) 0.4820(5) 0.5736(2) 0.0701(19) Uani 1 1 d . . . . .
H51A H 0.437138 0.415311 0.584911 0.105 Uiso 1 1 calc R U . . .
H51B H 0.429035 0.541548 0.585509 0.105 Uiso 1 1 calc R U . . .
H51C H 0.515165 0.487825 0.591953 0.105 Uiso 1 1 calc R U . . .
C52 C 0.3879(3) 0.3020(3) 0.38501(18) 0.0312(9) Uani 1 1 d . . . . .
H52A H 0.395023 0.239314 0.410413 0.037 Uiso 1 1 calc R U . . .
H52B H 0.330109 0.315809 0.376504 0.037 Uiso 1 1 calc R U . . .
C53 C 0.5050(3) 0.2509(3) 0.3411(2) 0.0343(10) Uani 1 1 d . . . . .
H53A H 0.513154 0.178062 0.356245 0.041 Uiso 1 1 calc R U . . .
H53B H 0.531967 0.300632 0.369894 0.041 Uiso 1 1 calc R U . . .
C54 C 0.5402(3) 0.2611(3) 0.28580(19) 0.0333(10) Uani 1 1 d . . . . .
H54A H 0.597956 0.275142 0.294061 0.040 Uiso 1 1 calc R U . . .
H54B H 0.532255 0.194485 0.263626 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3703(3) 0.1851(3) 0.30404(19) 0.0348(10) Uani 1 1 d . . . . .
H55A H 0.315202 0.191766 0.312984 0.042 Uiso 1 1 calc R U . . .
H55B H 0.392614 0.118214 0.321268 0.042 Uiso 1 1 calc R U . . .
C56 C 0.3683(3) 0.1793(3) 0.23970(19) 0.0343(10) Uani 1 1 d . . . . .
H56A H 0.421727 0.160685 0.230443 0.041 Uiso 1 1 calc R U . . .
H56B H 0.330656 0.123390 0.223911 0.041 Uiso 1 1 calc R U . . .
C57 C 0.2553(3) 0.2997(4) 0.2112(2) 0.0422(12) Uani 1 1 d . . . . .
H57A H 0.229436 0.297983 0.170950 0.051 Uiso 1 1 calc R U . . .
H57B H 0.232587 0.242055 0.232261 0.051 Uiso 1 1 calc R U . . .
C58 C 0.2399(3) 0.4037(5) 0.2374(2) 0.0513(14) Uani 1 1 d . . . . .
H58A H 0.239008 0.460454 0.208332 0.062 Uiso 1 1 calc R U . . .
H58B H 0.187439 0.402252 0.251229 0.062 Uiso 1 1 calc R U . . .
C59 C 0.3679(3) 0.2857(3) 0.15475(18) 0.0328(10) Uani 1 1 d . . . . .
H59A H 0.341064 0.226847 0.132083 0.039 Uiso 1 1 calc R U . . .
H59B H 0.425883 0.272309 0.158572 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3504(2) 0.3873(4) 0.12175(18) 0.0330(10) Uani 1 1 d . . . . .
C61 C 0.3707(2) 0.4859(3) 0.14745(18) 0.0289(9) Uani 1 1 d . . . . .
C62 C 0.3632(2) 0.5748(3) 0.11304(19) 0.0316(9) Uani 1 1 d . . . . .
C63 C 0.3352(3) 0.5698(4) 0.0546(2) 0.0408(11) Uani 1 1 d . . . . .
H63 H 0.331240 0.632330 0.032021 0.049 Uiso 1 1 calc R U . . .
C64 C 0.3135(3) 0.4735(4) 0.0300(2) 0.0438(12) Uani 1 1 d . . . . .
C65 C 0.3213(3) 0.3838(4) 0.06354(19) 0.0398(11) Uani 1 1 d . . . . .
H65 H 0.306268 0.317349 0.046486 0.048 Uiso 1 1 calc R U . . .
C66 C 0.2814(4) 0.4678(6) -0.0330(2) 0.0634(16) Uani 1 1 d . . . . .
H66A H 0.245036 0.527224 -0.043095 0.095 Uiso 1 1 calc R U . . .
H66B H 0.252705 0.400938 -0.040986 0.095 Uiso 1 1 calc R U . . .
H66C H 0.325529 0.471546 -0.055690 0.095 Uiso 1 1 calc R U . . .
Br7 Br 1.01996(3) 0.42896(4) 0.26201(2) 0.04387(12) Uani 1 1 d . . . . .
Br8 Br 0.80881(3) 0.34219(4) 0.05646(2) 0.04223(12) Uani 1 1 d . . . . .
Ti4 Ti 0.75444(4) 0.54319(5) 0.21748(3) 0.02207(15) Uani 1 1 d . . . . .
O13 O 0.86047(16) 0.5355(2) 0.25001(12) 0.0293(6) Uani 1 1 d . . . . .
O14 O 0.70827(17) 0.4428(2) 0.26119(12) 0.0285(6) Uani 1 1 d . . . . .
O15 O 0.77291(17) 0.6786(2) 0.18404(12) 0.0308(7) Uani 1 1 d . . . . .
O16 O 0.74240(16) 0.4598(2) 0.15114(12) 0.0280(6) Uani 1 1 d . . . . .
N7 N 0.73534(19) 0.6362(2) 0.29503(14) 0.0240(7) Uani 1 1 d . . . . .
N8 N 0.63209(19) 0.6013(3) 0.18817(14) 0.0248(7) Uani 1 1 d . . . . .
C67 C 0.9073(2) 0.5732(3) 0.29554(17) 0.0251(8) Uani 1 1 d . . . . .
C68 C 0.9841(2) 0.5337(3) 0.31007(19) 0.0297(9) Uani 1 1 d . . . . .
C69 C 1.0336(3) 0.5665(4) 0.3581(2) 0.0349(10) Uani 1 1 d . . . . .
H69 H 1.085256 0.536879 0.366712 0.042 Uiso 1 1 calc R U . . .
C70 C 1.0083(3) 0.6421(4) 0.3937(2) 0.0360(10) Uani 1 1 d . . . . .
C71 C 0.9322(3) 0.6840(3) 0.37921(19) 0.0326(10) Uani 1 1 d . . . . .
H71 H 0.913880 0.735757 0.403535 0.039 Uiso 1 1 calc R U . . .
C72 C 0.8823(2) 0.6526(3) 0.33060(18) 0.0267(9) Uani 1 1 d . . . . .
C73 C 1.0610(3) 0.6795(4) 0.4471(2) 0.0479(13) Uani 1 1 d . . . . .
H73A H 1.089071 0.743991 0.438398 0.072 Uiso 1 1 calc R U . . .
H73B H 1.099707 0.624142 0.460139 0.072 Uiso 1 1 calc R U . . .
H73C H 1.028108 0.694400 0.477225 0.072 Uiso 1 1 calc R U . . .
C74 C 0.8033(2) 0.7085(3) 0.31514(18) 0.0282(9) Uani 1 1 d . . . . .
H74A H 0.790730 0.747811 0.349075 0.034 Uiso 1 1 calc R U . . .
H74B H 0.808625 0.760853 0.284673 0.034 Uiso 1 1 calc R U . . .
C75 C 0.7251(3) 0.5582(3) 0.34104(18) 0.0301(9) Uani 1 1 d . . . . .
H75A H 0.693479 0.590392 0.368877 0.036 Uiso 1 1 calc R U . . .
H75B H 0.777662 0.538098 0.361655 0.036 Uiso 1 1 calc R U . . .
C76 C 0.6827(3) 0.4605(3) 0.31439(19) 0.0308(9) Uani 1 1 d . . . . .
H76A H 0.695399 0.398330 0.339577 0.037 Uiso 1 1 calc R U . . .
H76B H 0.624425 0.471528 0.309401 0.037 Uiso 1 1 calc R U . . .
C77 C 0.6630(2) 0.7027(3) 0.27971(18) 0.0311(9) Uani 1 1 d . . . . .
H77A H 0.678128 0.769316 0.261897 0.037 Uiso 1 1 calc R U . . .
H77B H 0.640537 0.721277 0.315000 0.037 Uiso 1 1 calc R U . . .
C78 C 0.5998(2) 0.6461(3) 0.23852(18) 0.0288(9) Uani 1 1 d . . . . .
H78A H 0.576527 0.588168 0.259144 0.035 Uiso 1 1 calc R U . . .
H78B H 0.556712 0.696622 0.225094 0.035 Uiso 1 1 calc R U . . .
C79 C 0.6370(3) 0.6825(3) 0.1430(2) 0.0334(10) Uani 1 1 d . . . . .
H79A H 0.590570 0.730554 0.140751 0.040 Uiso 1 1 calc R U . . .
H79B H 0.636332 0.647557 0.105384 0.040 Uiso 1 1 calc R U . . .
C80 C 0.7133(3) 0.7454(4) 0.1576(2) 0.0363(10) Uani 1 1 d . . . . .
H80A H 0.729673 0.775493 0.122219 0.044 Uiso 1 1 calc R U . . .
H80B H 0.704616 0.804543 0.183524 0.044 Uiso 1 1 calc R U . . .
C81 C 0.5796(2) 0.5117(3) 0.16483(18) 0.0281(9) Uani 1 1 d . . . . .
H81A H 0.524690 0.538673 0.155192 0.034 Uiso 1 1 calc R U . . .
H81B H 0.579091 0.457616 0.195156 0.034 Uiso 1 1 calc R U . . .
C82 C 0.6041(2) 0.4593(3) 0.11257(17) 0.0266(9) Uani 1 1 d . . . . .
C83 C 0.6845(2) 0.4333(3) 0.10941(17) 0.0259(8) Uani 1 1 d . . . . .
C84 C 0.7014(2) 0.3818(3) 0.06069(17) 0.0277(9) Uani 1 1 d . . . . .
C85 C 0.6433(3) 0.3553(3) 0.01577(18) 0.0323(10) Uani 1 1 d . . . . .
H85 H 0.657786 0.321096 -0.017173 0.039 Uiso 1 1 calc R U . . .
C86 C 0.5638(3) 0.3788(3) 0.01883(18) 0.0324(9) Uani 1 1 d . . . . .
C87 C 0.5467(3) 0.4317(3) 0.06701(18) 0.0309(9) Uani 1 1 d . . . . .
H87 H 0.493002 0.450262 0.069140 0.037 Uiso 1 1 calc R U . . .
C88 C 0.4996(3) 0.3500(4) -0.02955(19) 0.0427(11) Uani 1 1 d . . . . .
H88A H 0.447304 0.362189 -0.017597 0.064 Uiso 1 1 calc R U . . .
H88B H 0.504730 0.275124 -0.039407 0.064 Uiso 1 1 calc R U . . .
H88C H 0.505181 0.393895 -0.063015 0.064 Uiso 1 1 calc R U . . .
O1M O 0.3268(2) 0.7176(3) 0.59370(15) 0.0563(10) Uani 1 1 d . . . . .
H1M H 0.302220 0.706122 0.621696 0.084 Uiso 1 1 calc R U . . .
C1M C 0.2816(4) 0.6816(6) 0.5439(3) 0.0700(18) Uani 1 1 d . . . . .
H1MA H 0.307311 0.702080 0.510781 0.105 Uiso 1 1 calc R U . . .
H1MB H 0.228389 0.713072 0.540465 0.105 Uiso 1 1 calc R U . . .
H1MC H 0.277204 0.604296 0.545258 0.105 Uiso 1 1 calc R U . . .
O2M O 0.2403(3) 0.5797(4) 0.34334(19) 0.0926(18) Uani 1 1 d . . . . .
H2M H 0.236033 0.517414 0.330725 0.139 Uiso 1 1 calc R U . . .
C2M C 0.2581(4) 0.5775(8) 0.3997(3) 0.095(3) Uani 1 1 d . . . . .
H2MA H 0.226701 0.631132 0.416622 0.143 Uiso 1 1 calc R U . . .
H2MB H 0.314812 0.592405 0.410244 0.143 Uiso 1 1 calc R U . . .
H2MC H 0.245854 0.507297 0.413920 0.143 Uiso 1 1 calc R U . . .
O3M O 0.8955(3) 0.6924(4) 0.1234(2) 0.0803(14) Uani 1 1 d . . . . .
H3M H 0.849312 0.682213 0.131213 0.120 Uiso 1 1 calc R U . A 2
C3M C 0.9364(4) 0.5949(6) 0.1247(3) 0.081(2) Uani 1 1 d . . . . .
H3MA H 0.975428 0.591182 0.159320 0.122 Uiso 1 1 calc R U . . .
H3MB H 0.963810 0.589168 0.090853 0.122 Uiso 1 1 calc R U . . .
H3MC H 0.898347 0.536539 0.124799 0.122 Uiso 1 1 calc R U . . .
O4MB O 0.7873(18) 0.707(3) 0.0209(8) 0.140(16) Uani 0.3 1 d . . P B 1
H4MB H 0.809701 0.695216 0.054280 0.210 Uiso 0.3 1 calc R U P B 1
C4MB C 0.754(2) 0.621(2) -0.0010(14) 0.096(11) Uani 0.3 1 d . . P B 1
H4MA H 0.794886 0.565635 -0.001271 0.144 Uiso 0.3 1 calc R U P B 1
H4MC H 0.729293 0.634447 -0.040243 0.144 Uiso 0.3 1 calc R U P B 1
H4MD H 0.713824 0.596929 0.022093 0.144 Uiso 0.3 1 calc R U P B 1
O4MA O 0.8371(9) 0.7384(8) 0.0157(6) 0.140(6) Uani 0.7 1 d . . P C 2
H4ME H 0.848692 0.721763 0.050305 0.209 Uiso 0.7 1 calc R U P C 2
C4MA C 0.8157(8) 0.6470(9) -0.0168(6) 0.085(3) Uani 0.7 1 d . . P C 2
H4MF H 0.859448 0.595812 -0.011225 0.128 Uiso 0.7 1 calc R U P C 2
H4MG H 0.804610 0.665931 -0.057410 0.128 Uiso 0.7 1 calc R U P C 2
H4MH H 0.768077 0.615496 -0.004474 0.128 Uiso 0.7 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0318
1 0 -1 0.0393
5 17 7 0.1341
-6 -16 -10 0.1074
-12 0 -26 0.0545
12 0 26 0.0545
-24 0 -1 0.0486
11 16 -3 0.1296
-7 17 -4 0.1485
14 1 -29 0.0397
9 13 -21 0.1204
5 0 -33 0.0397
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 93.00(14) . . ?
O1 Ti1 O3 98.56(14) . . ?
O1 Ti1 O4 108.72(14) . . ?
O1 Ti1 N1 85.01(13) . . ?
O1 Ti1 N2 163.28(13) . . ?
O2 Ti1 O3 158.63(13) . . ?
O2 Ti1 N1 86.05(13) . . ?
O2 Ti1 N2 77.71(13) . . ?
O3 Ti1 N1 77.18(13) . . ?
O3 Ti1 N2 86.46(13) . . ?
O4 Ti1 O2 101.06(14) . . ?
O4 Ti1 O3 92.21(14) . . ?
O4 Ti1 N1 163.95(14) . . ?
O4 Ti1 N2 86.88(13) . . ?
N2 Ti1 N1 80.56(13) . . ?
C1 O1 Ti1 138.0(3) . . ?
C14 O2 Ti1 126.2(3) . . ?
C10 O3 Ti1 125.9(3) . . ?
C17 O4 Ti1 137.0(3) . . ?
C8 N1 Ti1 110.9(3) . . ?
C8 N1 C11 108.6(3) . . ?
C9 N1 Ti1 106.0(3) . . ?
C9 N1 C8 111.0(3) . . ?
C9 N1 C11 111.8(3) . . ?
C11 N1 Ti1 108.5(2) . . ?
C12 N2 Ti1 107.8(2) . . ?
C12 N2 C13 111.9(3) . . ?
C12 N2 C15 107.5(3) . . ?
C13 N2 Ti1 107.7(3) . . ?
C15 N2 Ti1 111.1(3) . . ?
C15 N2 C13 110.9(3) . . ?
O1 C1 C2 120.1(4) . . ?
O1 C1 C6 122.2(4) . . ?
C2 C1 C6 117.7(4) . . ?
C1 C2 Br1 118.4(4) . . ?
C3 C2 Br1 119.6(4) . . ?
C3 C2 C1 122.0(5) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C7 121.4(5) . . ?
C5 C4 C7 120.9(5) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(5) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C8 122.5(4) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C8 118.0(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 114.5(4) . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C6 C8 H8A 108.6 . . ?
C6 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.6(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
O3 C10 C9 109.8(4) . . ?
O3 C10 H10A 109.7 . . ?
O3 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C12 112.8(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N2 C12 C11 112.3(4) . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
N2 C13 C14 109.5(4) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
O2 C14 C13 108.5(4) . . ?
O2 C14 H14A 110.0 . . ?
O2 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N2 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
N2 C15 C16 113.7(4) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C17 C16 C15 120.7(4) . . ?
C21 C16 C15 119.2(4) . . ?
C21 C16 C17 120.0(4) . . ?
O4 C17 C16 122.0(4) . . ?
O4 C17 C18 120.6(4) . . ?
C18 C17 C16 117.4(4) . . ?
C17 C18 Br2 117.6(4) . . ?
C19 C18 Br2 119.9(4) . . ?
C19 C18 C17 122.4(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 117.8(5) . . ?
C19 C20 C22 122.3(5) . . ?
C21 C20 C22 119.9(6) . . ?
C16 C21 C20 122.0(5) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 Ti2 O7 91.79(13) . . ?
O5 Ti2 N3 86.48(12) . . ?
O5 Ti2 N4 162.50(12) . . ?
O6 Ti2 O5 100.07(13) . . ?
O6 Ti2 O7 159.20(12) . . ?
O6 Ti2 N3 77.47(12) . . ?
O6 Ti2 N4 87.15(12) . . ?
O7 Ti2 N3 86.36(12) . . ?
O7 Ti2 N4 77.01(12) . . ?
O8 Ti2 O5 108.93(12) . . ?
O8 Ti2 O6 93.06(13) . . ?
O8 Ti2 O7 99.21(13) . . ?
O8 Ti2 N3 163.30(13) . . ?
O8 Ti2 N4 86.38(12) . . ?
N4 Ti2 N3 79.51(12) . . ?
C23 O5 Ti2 137.9(3) . . ?
C32 O6 Ti2 126.7(2) . . ?
C36 O7 Ti2 125.1(2) . . ?
C39 O8 Ti2 138.1(3) . . ?
C30 N3 Ti2 110.9(2) . . ?
C31 N3 Ti2 106.9(2) . . ?
C31 N3 C30 110.4(3) . . ?
C33 N3 Ti2 109.0(2) . . ?
C33 N3 C30 108.1(3) . . ?
C33 N3 C31 111.6(3) . . ?
C34 N4 Ti2 109.4(2) . . ?
C34 N4 C35 112.5(3) . . ?
C34 N4 C37 107.3(3) . . ?
C35 N4 Ti2 107.6(2) . . ?
C35 N4 C37 109.8(3) . . ?
C37 N4 Ti2 110.3(2) . . ?
O5 C23 C24 120.9(4) . . ?
O5 C23 C28 121.8(3) . . ?
C24 C23 C28 117.3(4) . . ?
C23 C24 Br3 119.7(3) . . ?
C23 C24 C25 122.0(4) . . ?
C25 C24 Br3 118.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 118.1(4) . . ?
C25 C26 C29 121.6(4) . . ?
C27 C26 C29 120.3(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(4) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 C30 121.3(3) . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 C30 118.3(4) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C28 114.0(3) . . ?
N3 C30 H30A 108.8 . . ?
N3 C30 H30B 108.8 . . ?
C28 C30 H30A 108.8 . . ?
C28 C30 H30B 108.8 . . ?
H30A C30 H30B 107.6 . . ?
N3 C31 H31A 109.8 . . ?
N3 C31 H31B 109.8 . . ?
N3 C31 C32 109.2(3) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
O6 C32 C31 107.6(3) . . ?
O6 C32 H32A 110.2 . . ?
O6 C32 H32B 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
N3 C33 H33A 109.3 . . ?
N3 C33 H33B 109.3 . . ?
N3 C33 C34 111.5(3) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N4 C34 C33 111.6(3) . . ?
N4 C34 H34A 109.3 . . ?
N4 C34 H34B 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
N4 C35 H35A 109.8 . . ?
N4 C35 H35B 109.8 . . ?
N4 C35 C36 109.4(3) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O7 C36 C35 108.5(3) . . ?
O7 C36 H36A 110.0 . . ?
O7 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
N4 C37 H37A 108.6 . . ?
N4 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 N4 114.7(3) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C39 C38 C37 121.8(4) . . ?
C43 C38 C37 119.0(4) . . ?
C43 C38 C39 119.1(4) . . ?
O8 C39 C38 121.4(4) . . ?
O8 C39 C40 120.0(4) . . ?
C40 C39 C38 118.6(4) . . ?
C39 C40 Br4 119.3(3) . . ?
C39 C40 C41 120.8(4) . . ?
C41 C40 Br4 119.9(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 118.4(4) . . ?
C41 C42 C44 122.0(4) . . ?
C43 C42 C44 119.6(5) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 C38 121.9(4) . . ?
C42 C43 H43 119.0 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 Ti3 O10 91.82(13) . . ?
O9 Ti3 O11 100.33(13) . . ?
O9 Ti3 O12 109.30(13) . . ?
O9 Ti3 N5 85.00(12) . . ?
O9 Ti3 N6 161.86(13) . . ?
O10 Ti3 N5 87.29(13) . . ?
O10 Ti3 N6 77.13(13) . . ?
O11 Ti3 O10 159.96(14) . . ?
O11 Ti3 N5 78.06(13) . . ?
O11 Ti3 N6 86.86(13) . . ?
O12 Ti3 O10 96.46(13) . . ?
O12 Ti3 O11 94.48(13) . . ?
O12 Ti3 N5 165.01(13) . . ?
O12 Ti3 N6 86.48(13) . . ?
N5 Ti3 N6 80.20(13) . . ?
C45 O9 Ti3 138.5(3) . . ?
C58 O10 Ti3 116.6(3) . . ?
C54 O11 Ti3 125.2(3) . . ?
C61 O12 Ti3 139.0(3) . . ?
C52 N5 Ti3 112.6(2) . . ?
C52 N5 C53 110.5(3) . . ?
C53 N5 Ti3 105.0(2) . . ?
C55 N5 Ti3 108.6(2) . . ?
C55 N5 C52 107.5(3) . . ?
C55 N5 C53 112.6(3) . . ?
C56 N6 Ti3 106.9(2) . . ?
C56 N6 C57 111.2(3) . . ?
C56 N6 C59 107.5(3) . . ?
C57 N6 Ti3 108.8(3) . . ?
C57 N6 C59 111.9(3) . . ?
C59 N6 Ti3 110.3(2) . . ?
O9 C45 C46 120.6(4) . . ?
O9 C45 C50 121.5(4) . . ?
C46 C45 C50 117.9(4) . . ?
C45 C46 Br5 118.1(3) . . ?
C47 C46 Br5 119.4(4) . . ?
C47 C46 C45 122.5(4) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 118.0(4) . . ?
C47 C48 C51 121.9(5) . . ?
C49 C48 C51 120.0(5) . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(4) . . ?
C50 C49 H49 119.1 . . ?
C45 C50 C52 122.4(4) . . ?
C49 C50 C45 119.1(4) . . ?
C49 C50 C52 118.1(4) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 C50 115.8(3) . . ?
N5 C52 H52A 108.3 . . ?
N5 C52 H52B 108.3 . . ?
C50 C52 H52A 108.3 . . ?
C50 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
N5 C53 H53A 109.8 . . ?
N5 C53 H53B 109.8 . . ?
N5 C53 C54 109.5(3) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
O11 C54 C53 108.3(3) . . ?
O11 C54 H54A 110.0 . . ?
O11 C54 H54B 110.0 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
N5 C55 H55A 109.0 . . ?
N5 C55 H55B 109.0 . . ?
N5 C55 C56 113.1(3) . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
N6 C56 C55 110.0(3) . . ?
N6 C56 H56A 109.7 . . ?
N6 C56 H56B 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
N6 C57 H57A 109.7 . . ?
N6 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 N6 109.8(4) . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
O10 C58 C57 109.7(4) . . ?
O10 C58 H58A 109.7 . . ?
O10 C58 H58B 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
N6 C59 H59A 108.4 . . ?
N6 C59 H59B 108.4 . . ?
N6 C59 C60 115.5(4) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C61 C60 C59 120.7(4) . . ?
C65 C60 C59 120.0(4) . . ?
C65 C60 C61 119.0(4) . . ?
O12 C61 C60 121.4(4) . . ?
O12 C61 C62 120.6(4) . . ?
C62 C61 C60 117.9(4) . . ?
C61 C62 Br6 118.4(3) . . ?
C61 C62 C63 122.3(4) . . ?
C63 C62 Br6 119.2(3) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.5(4) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 C65 119.0(4) . . ?
C63 C64 C66 119.8(5) . . ?
C65 C64 C66 121.2(5) . . ?
C60 C65 H65 118.9 . . ?
C64 C65 C60 122.2(5) . . ?
C64 C65 H65 118.9 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O13 Ti4 O14 101.07(13) . . ?
O13 Ti4 O15 90.72(13) . . ?
O13 Ti4 O16 107.72(12) . . ?
O13 Ti4 N7 85.98(12) . . ?
O13 Ti4 N8 162.97(12) . . ?
O14 Ti4 O15 158.47(13) . . ?
O14 Ti4 O16 94.21(13) . . ?
O14 Ti4 N7 77.67(12) . . ?
O14 Ti4 N8 87.18(12) . . ?
O15 Ti4 N7 85.35(12) . . ?
O15 Ti4 N8 77.13(12) . . ?
O16 Ti4 O15 99.32(13) . . ?
O16 Ti4 N7 165.35(12) . . ?
O16 Ti4 N8 86.26(12) . . ?
N8 Ti4 N7 81.22(12) . . ?
C67 O13 Ti4 138.6(3) . . ?
C76 O14 Ti4 126.2(2) . . ?
C80 O15 Ti4 124.8(3) . . ?
C83 O16 Ti4 137.9(2) . . ?
C74 N7 Ti4 112.8(2) . . ?
C75 N7 Ti4 107.0(2) . . ?
C75 N7 C74 109.5(3) . . ?
C77 N7 Ti4 107.7(2) . . ?
C77 N7 C74 107.9(3) . . ?
C77 N7 C75 111.9(3) . . ?
C78 N8 Ti4 107.9(2) . . ?
C78 N8 C79 111.8(3) . . ?
C78 N8 C81 108.4(3) . . ?
C79 N8 Ti4 108.0(2) . . ?
C79 N8 C81 110.2(3) . . ?
C81 N8 Ti4 110.4(2) . . ?
O13 C67 C68 120.3(4) . . ?
O13 C67 C72 122.4(4) . . ?
C68 C67 C72 117.3(4) . . ?
C67 C68 Br7 117.9(3) . . ?
C69 C68 Br7 119.5(3) . . ?
C69 C68 C67 122.6(4) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C71 118.0(4) . . ?
C69 C70 C73 121.6(4) . . ?
C71 C70 C73 120.4(4) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 C70 122.3(4) . . ?
C72 C71 H71 118.8 . . ?
C67 C72 C74 121.3(4) . . ?
C71 C72 C67 119.4(4) . . ?
C71 C72 C74 119.2(4) . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N7 C74 C72 114.3(3) . . ?
N7 C74 H74A 108.7 . . ?
N7 C74 H74B 108.7 . . ?
C72 C74 H74A 108.7 . . ?
C72 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
N7 C75 H75A 109.8 . . ?
N7 C75 H75B 109.8 . . ?
N7 C75 C76 109.3(3) . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
O14 C76 C75 108.2(3) . . ?
O14 C76 H76A 110.1 . . ?
O14 C76 H76B 110.1 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
N7 C77 H77A 109.2 . . ?
N7 C77 H77B 109.2 . . ?
N7 C77 C78 112.0(3) . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
N8 C78 C77 112.6(3) . . ?
N8 C78 H78A 109.1 . . ?
N8 C78 H78B 109.1 . . ?
C77 C78 H78A 109.1 . . ?
C77 C78 H78B 109.1 . . ?
H78A C78 H78B 107.8 . . ?
N8 C79 H79A 109.9 . . ?
N8 C79 H79B 109.9 . . ?
N8 C79 C80 109.1(3) . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
O15 C80 C79 109.2(3) . . ?
O15 C80 H80A 109.8 . . ?
O15 C80 H80B 109.8 . . ?
C79 C80 H80A 109.8 . . ?
C79 C80 H80B 109.8 . . ?
H80A C80 H80B 108.3 . . ?
N8 C81 H81A 108.6 . . ?
N8 C81 H81B 108.6 . . ?
N8 C81 C82 114.6(3) . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C83 C82 C81 121.3(4) . . ?
C87 C82 C81 120.0(4) . . ?
C87 C82 C83 118.6(4) . . ?
O16 C83 C82 121.4(3) . . ?
O16 C83 C84 121.0(4) . . ?
C84 C83 C82 117.6(4) . . ?
C83 C84 Br8 118.3(3) . . ?
C83 C84 C85 122.8(4) . . ?
C85 C84 Br8 118.8(3) . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.1(4) . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C88 120.9(4) . . ?
C87 C86 C85 117.3(4) . . ?
C87 C86 C88 121.8(4) . . ?
C82 C87 H87 118.2 . . ?
C86 C87 C82 123.6(4) . . ?
C86 C87 H87 118.2 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C3M O3M H3M 109.5 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C4MB O4MB H4MB 109.5 . . ?
O4MB C4MB H4MA 109.5 . . ?
O4MB C4MB H4MC 109.5 . . ?
O4MB C4MB H4MD 109.5 . . ?
H4MA C4MB H4MC 109.5 . . ?
H4MA C4MB H4MD 109.5 . . ?
H4MC C4MB H4MD 109.5 . . ?
C4MA O4MA H4ME 109.5 . . ?
O4MA C4MA H4MF 109.5 . . ?
O4MA C4MA H4MG 109.5 . . ?
O4MA C4MA H4MH 109.5 . . ?
H4MF C4MA H4MG 109.5 . . ?
H4MF C4MA H4MH 109.5 . . ?
H4MG C4MA H4MH 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.901(5) . ?
Br2 C18 1.914(5) . ?
Ti1 O1 1.863(3) . ?
Ti1 O2 1.870(3) . ?
Ti1 O3 1.886(3) . ?
Ti1 O4 1.868(3) . ?
Ti1 N1 2.251(3) . ?
Ti1 N2 2.235(4) . ?
O1 C1 1.341(5) . ?
O2 C14 1.406(5) . ?
O3 C10 1.397(5) . ?
O4 C17 1.338(5) . ?
N1 C8 1.492(6) . ?
N1 C9 1.486(6) . ?
N1 C11 1.497(6) . ?
N2 C12 1.489(5) . ?
N2 C13 1.501(6) . ?
N2 C15 1.497(6) . ?
C1 C2 1.396(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.377(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(8) . ?
C4 C5 1.392(7) . ?
C4 C7 1.520(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(7) . ?
C6 C8 1.514(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(6) . ?
C16 C17 1.397(7) . ?
C16 C21 1.390(7) . ?
C17 C18 1.395(6) . ?
C18 C19 1.377(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(8) . ?
C20 C21 1.396(7) . ?
C20 C22 1.523(8) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Br3 C24 1.893(4) . ?
Br4 C40 1.889(4) . ?
Ti2 O5 1.880(3) . ?
Ti2 O6 1.869(3) . ?
Ti2 O7 1.914(3) . ?
Ti2 O8 1.865(3) . ?
Ti2 N3 2.240(3) . ?
Ti2 N4 2.239(3) . ?
O5 C23 1.325(5) . ?
O6 C32 1.401(5) . ?
O7 C36 1.418(5) . ?
O8 C39 1.349(5) . ?
N3 C30 1.500(5) . ?
N3 C31 1.496(5) . ?
N3 C33 1.490(5) . ?
N4 C34 1.476(5) . ?
N4 C35 1.492(5) . ?
N4 C37 1.504(5) . ?
C23 C24 1.398(6) . ?
C23 C28 1.408(6) . ?
C24 C25 1.399(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(6) . ?
C26 C27 1.394(6) . ?
C26 C29 1.515(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(6) . ?
C28 C30 1.515(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.525(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.502(6) . ?
C38 C39 1.401(6) . ?
C38 C43 1.398(6) . ?
C39 C40 1.391(6) . ?
C40 C41 1.397(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.363(7) . ?
C42 C43 1.387(7) . ?
C42 C44 1.531(6) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Br5 C46 1.901(5) . ?
Br6 C62 1.902(4) . ?
Ti3 O9 1.856(3) . ?
Ti3 O10 1.912(3) . ?
Ti3 O11 1.870(3) . ?
Ti3 O12 1.864(3) . ?
Ti3 N5 2.228(3) . ?
Ti3 N6 2.251(3) . ?
O9 C45 1.344(5) . ?
O10 C58 1.413(6) . ?
O11 C54 1.410(5) . ?
O12 C61 1.335(5) . ?
N5 C52 1.490(5) . ?
N5 C53 1.493(5) . ?
N5 C55 1.486(5) . ?
N6 C56 1.494(6) . ?
N6 C57 1.496(6) . ?
N6 C59 1.497(5) . ?
C45 C46 1.381(6) . ?
C45 C50 1.414(6) . ?
C46 C47 1.371(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(7) . ?
C48 C49 1.392(7) . ?
C48 C51 1.509(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.399(6) . ?
C50 C52 1.508(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.512(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.515(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.490(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.509(6) . ?
C60 C61 1.407(6) . ?
C60 C65 1.395(6) . ?
C61 C62 1.381(6) . ?
C62 C63 1.397(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(7) . ?
C64 C65 1.379(7) . ?
C64 C66 1.512(7) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
Br7 C68 1.895(4) . ?
Br8 C84 1.907(4) . ?
Ti4 O13 1.861(3) . ?
Ti4 O14 1.872(3) . ?
Ti4 O15 1.926(3) . ?
Ti4 O16 1.874(3) . ?
Ti4 N7 2.234(3) . ?
Ti4 N8 2.222(3) . ?
O13 C67 1.334(5) . ?
O14 C76 1.401(5) . ?
O15 C80 1.397(5) . ?
O16 C83 1.335(5) . ?
N7 C74 1.497(5) . ?
N7 C75 1.493(5) . ?
N7 C77 1.491(5) . ?
N8 C78 1.486(5) . ?
N8 C79 1.489(5) . ?
N8 C81 1.497(5) . ?
C67 C68 1.396(6) . ?
C67 C72 1.402(6) . ?
C68 C69 1.379(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(7) . ?
C70 C71 1.395(6) . ?
C70 C73 1.518(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(6) . ?
C72 C74 1.514(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.521(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.524(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.519(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.506(6) . ?
C82 C83 1.417(6) . ?
C82 C87 1.392(6) . ?
C83 C84 1.384(6) . ?
C84 C85 1.386(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.394(6) . ?
C86 C87 1.383(6) . ?
C86 C88 1.511(6) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O1M H1M 0.8400 . ?
O1M C1M 1.389(7) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O2M H2M 0.8400 . ?
O2M C2M 1.322(7) . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
O3M H3M 0.8400 . ?
O3M C3M 1.412(8) . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
O4MB H4MB 0.8400 . ?
O4MB C4MB 1.30(5) . ?
C4MB H4MA 0.9800 . ?
C4MB H4MC 0.9800 . ?
C4MB H4MD 0.9800 . ?
O4MA H4ME 0.8400 . ?
O4MA C4MA 1.406(16) . ?
C4MA H4MF 0.9800 . ?
C4MA H4MG 0.9800 . ?
C4MA H4MH 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1M H1M O7 0.84 1.94 2.772(4) 171.4 . yes
O2M H2M O10 0.84 2.03 2.689(5) 135.0 . yes
O3M H3M O15 0.84 1.92 2.687(5) 151.7 . yes
O4MB H4MB O3M 0.84 2.03 2.84(2) 159.6 . yes
O4MA H4ME O3M 0.84 1.84 2.663(16) 167.9 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C2 C3 C4 178.5(4) . . . . ?
Br2 C18 C19 C20 -177.5(4) . . . . ?
Ti1 O1 C1 C2 -176.1(3) . . . . ?
Ti1 O1 C1 C6 2.0(7) . . . . ?
Ti1 O2 C14 C13 22.9(5) . . . . ?
Ti1 O3 C10 C9 6.8(5) . . . . ?
Ti1 O4 C17 C16 19.8(7) . . . . ?
Ti1 O4 C17 C18 -161.2(3) . . . . ?
Ti1 N1 C8 C6 61.0(4) . . . . ?
Ti1 N1 C9 C10 34.4(4) . . . . ?
Ti1 N1 C11 C12 -31.3(4) . . . . ?
Ti1 N2 C12 C11 -39.7(4) . . . . ?
Ti1 N2 C13 C14 30.9(4) . . . . ?
Ti1 N2 C15 C16 62.3(4) . . . . ?
O1 Ti1 O2 C14 161.8(3) . . . . ?
O1 Ti1 O3 C10 -72.6(4) . . . . ?
O1 Ti1 O4 C17 170.6(4) . . . . ?
O1 C1 C2 Br1 1.4(6) . . . . ?
O1 C1 C2 C3 -179.5(4) . . . . ?
O1 C1 C6 C5 179.7(4) . . . . ?
O1 C1 C6 C8 2.7(7) . . . . ?
O2 Ti1 O1 C1 -68.7(4) . . . . ?
O2 Ti1 O3 C10 49.4(6) . . . . ?
O2 Ti1 O4 C17 73.5(4) . . . . ?
O3 Ti1 O1 C1 93.3(4) . . . . ?
O3 Ti1 O2 C14 38.9(6) . . . . ?
O3 Ti1 O4 C17 -89.6(4) . . . . ?
O4 Ti1 O1 C1 -171.4(4) . . . . ?
O4 Ti1 O2 C14 -88.4(4) . . . . ?
O4 Ti1 O3 C10 178.1(4) . . . . ?
O4 C17 C18 Br2 -2.4(6) . . . . ?
O4 C17 C18 C19 179.6(4) . . . . ?
N1 Ti1 O1 C1 17.1(4) . . . . ?
N1 Ti1 O2 C14 77.0(3) . . . . ?
N1 Ti1 O3 C10 10.3(3) . . . . ?
N1 Ti1 O4 C17 -41.7(8) . . . . ?
N1 C9 C10 O3 -28.8(5) . . . . ?
N1 C11 C12 N2 49.3(5) . . . . ?
N2 Ti1 O1 C1 -13.2(8) . . . . ?
N2 Ti1 O2 C14 -4.1(3) . . . . ?
N2 Ti1 O3 C10 91.4(4) . . . . ?
N2 Ti1 O4 C17 -3.3(4) . . . . ?
N2 C13 C14 O2 -34.1(5) . . . . ?
N2 C15 C16 C17 -49.3(6) . . . . ?
N2 C15 C16 C21 135.3(4) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C1 C6 C8 N1 -39.6(6) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
C2 C1 C6 C8 -179.2(4) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C2 C3 C4 C7 178.9(5) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C8 177.4(5) . . . . ?
C5 C6 C8 N1 143.3(4) . . . . ?
C6 C1 C2 Br1 -176.8(3) . . . . ?
C6 C1 C2 C3 2.4(7) . . . . ?
C7 C4 C5 C6 -178.7(5) . . . . ?
C8 N1 C9 C10 154.9(4) . . . . ?
C8 N1 C11 C12 -152.0(4) . . . . ?
C9 N1 C8 C6 -56.5(5) . . . . ?
C9 N1 C11 C12 85.3(5) . . . . ?
C11 N1 C8 C6 -179.8(4) . . . . ?
C11 N1 C9 C10 -83.7(4) . . . . ?
C12 N2 C13 C14 -87.3(4) . . . . ?
C12 N2 C15 C16 -180.0(4) . . . . ?
C13 N2 C12 C11 78.6(5) . . . . ?
C13 N2 C15 C16 -57.4(5) . . . . ?
C15 N2 C12 C11 -159.5(4) . . . . ?
C15 N2 C13 C14 152.7(4) . . . . ?
C15 C16 C17 O4 5.0(7) . . . . ?
C15 C16 C17 C18 -174.0(4) . . . . ?
C15 C16 C21 C20 174.9(5) . . . . ?
C16 C17 C18 Br2 176.7(3) . . . . ?
C16 C17 C18 C19 -1.4(7) . . . . ?
C17 C16 C21 C20 -0.6(8) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C18 C19 C20 C22 -178.7(5) . . . . ?
C19 C20 C21 C16 -0.3(8) . . . . ?
C21 C16 C17 O4 -179.5(4) . . . . ?
C21 C16 C17 C18 1.4(7) . . . . ?
C22 C20 C21 C16 178.8(5) . . . . ?
Br3 C24 C25 C26 175.5(3) . . . . ?
Br4 C40 C41 C42 179.0(4) . . . . ?
Ti2 O5 C23 C24 167.7(3) . . . . ?
Ti2 O5 C23 C28 -13.7(6) . . . . ?
Ti2 O6 C32 C31 -22.4(4) . . . . ?
Ti2 O7 C36 C35 -19.3(4) . . . . ?
Ti2 O8 C39 C38 -6.7(6) . . . . ?
Ti2 O8 C39 C40 171.1(3) . . . . ?
Ti2 N3 C30 C28 -62.0(4) . . . . ?
Ti2 N3 C31 C32 -34.3(4) . . . . ?
Ti2 N3 C33 C34 36.5(4) . . . . ?
Ti2 N4 C34 C33 37.0(4) . . . . ?
Ti2 N4 C35 C36 -35.9(4) . . . . ?
Ti2 N4 C37 C38 -62.2(4) . . . . ?
O5 Ti2 O6 C32 86.5(3) . . . . ?
O5 Ti2 O8 C39 179.3(4) . . . . ?
O5 C23 C24 Br3 5.2(5) . . . . ?
O5 C23 C24 C25 -178.0(4) . . . . ?
O5 C23 C28 C27 178.6(4) . . . . ?
O5 C23 C28 C30 -5.7(6) . . . . ?
O6 Ti2 O5 C23 -79.3(4) . . . . ?
O6 Ti2 O8 C39 77.6(4) . . . . ?
O7 Ti2 O5 C23 83.5(4) . . . . ?
O7 Ti2 O6 C32 -37.4(5) . . . . ?
O7 Ti2 O8 C39 -85.6(4) . . . . ?
O8 Ti2 O5 C23 -176.1(4) . . . . ?
O8 Ti2 O6 C32 -163.7(3) . . . . ?
O8 C39 C40 Br4 4.0(6) . . . . ?
O8 C39 C40 C41 -177.5(4) . . . . ?
N3 Ti2 O5 C23 -2.7(4) . . . . ?
N3 Ti2 O6 C32 2.4(3) . . . . ?
N3 Ti2 O8 C39 22.8(7) . . . . ?
N3 C31 C32 O6 36.3(4) . . . . ?
N3 C33 C34 N4 -50.4(5) . . . . ?
N4 Ti2 O5 C23 33.9(7) . . . . ?
N4 Ti2 O6 C32 -77.5(3) . . . . ?
N4 Ti2 O8 C39 -9.4(4) . . . . ?
N4 C35 C36 O7 35.8(4) . . . . ?
N4 C37 C38 C39 46.7(5) . . . . ?
N4 C37 C38 C43 -137.6(4) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C23 C28 C30 N3 47.5(5) . . . . ?
C24 C23 C28 C27 -2.7(6) . . . . ?
C24 C23 C28 C30 172.9(4) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C24 C25 C26 C29 179.8(4) . . . . ?
C25 C26 C27 C28 1.9(6) . . . . ?
C26 C27 C28 C23 0.1(6) . . . . ?
C26 C27 C28 C30 -175.6(4) . . . . ?
C27 C28 C30 N3 -136.8(4) . . . . ?
C28 C23 C24 Br3 -173.4(3) . . . . ?
C28 C23 C24 C25 3.4(6) . . . . ?
C29 C26 C27 C28 -179.2(4) . . . . ?
C30 N3 C31 C32 -155.0(3) . . . . ?
C30 N3 C33 C34 157.2(3) . . . . ?
C31 N3 C30 C28 56.3(4) . . . . ?
C31 N3 C33 C34 -81.3(4) . . . . ?
C33 N3 C30 C28 178.5(3) . . . . ?
C33 N3 C31 C32 84.8(4) . . . . ?
C34 N4 C35 C36 84.7(4) . . . . ?
C34 N4 C37 C38 178.7(3) . . . . ?
C35 N4 C34 C33 -82.6(4) . . . . ?
C35 N4 C37 C38 56.2(4) . . . . ?
C37 N4 C34 C33 156.6(3) . . . . ?
C37 N4 C35 C36 -156.0(3) . . . . ?
C37 C38 C39 O8 -7.4(6) . . . . ?
C37 C38 C39 C40 174.7(4) . . . . ?
C37 C38 C43 C42 -175.1(4) . . . . ?
C38 C39 C40 Br4 -178.2(3) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C39 C38 C43 C42 0.7(7) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
C40 C41 C42 C44 179.2(5) . . . . ?
C41 C42 C43 C38 0.2(7) . . . . ?
C43 C38 C39 O8 176.9(4) . . . . ?
C43 C38 C39 C40 -1.0(6) . . . . ?
C44 C42 C43 C38 -179.8(4) . . . . ?
Br5 C46 C47 C48 179.5(4) . . . . ?
Br6 C62 C63 C64 179.7(4) . . . . ?
Ti3 O9 C45 C46 -172.1(3) . . . . ?
Ti3 O9 C45 C50 7.7(6) . . . . ?
Ti3 O10 C58 C57 50.0(5) . . . . ?
Ti3 O11 C54 C53 -14.3(5) . . . . ?
Ti3 O12 C61 C60 -10.5(6) . . . . ?
Ti3 O12 C61 C62 170.4(3) . . . . ?
Ti3 N5 C52 C50 -57.5(4) . . . . ?
Ti3 N5 C53 C54 -39.0(4) . . . . ?
Ti3 N5 C55 C56 33.0(4) . . . . ?
Ti3 N6 C56 C55 42.8(4) . . . . ?
Ti3 N6 C57 C58 10.1(5) . . . . ?
Ti3 N6 C59 C60 -61.4(4) . . . . ?
O9 Ti3 O11 C54 76.2(3) . . . . ?
O9 Ti3 O12 C61 -175.3(4) . . . . ?
O9 C45 C46 Br5 1.6(6) . . . . ?
O9 C45 C46 C47 178.6(4) . . . . ?
O9 C45 C50 C49 179.4(4) . . . . ?
O9 C45 C50 C52 -7.7(6) . . . . ?
O10 Ti3 O9 C45 64.2(4) . . . . ?
O10 Ti3 O11 C54 -50.2(5) . . . . ?
O10 Ti3 O12 C61 -81.1(4) . . . . ?
O11 Ti3 O9 C45 -99.8(4) . . . . ?
O11 Ti3 O12 C61 82.1(4) . . . . ?
O12 Ti3 O9 C45 161.7(4) . . . . ?
O12 Ti3 O11 C54 -173.2(3) . . . . ?
O12 C61 C62 Br6 1.2(5) . . . . ?
O12 C61 C62 C63 -179.7(4) . . . . ?
N5 Ti3 O9 C45 -22.9(4) . . . . ?
N5 Ti3 O11 C54 -6.3(3) . . . . ?
N5 Ti3 O12 C61 22.8(8) . . . . ?
N5 C53 C54 O11 36.0(4) . . . . ?
N5 C55 C56 N6 -52.7(5) . . . . ?
N6 Ti3 O9 C45 12.4(7) . . . . ?
N6 Ti3 O11 C54 -87.0(3) . . . . ?
N6 Ti3 O12 C61 -4.5(4) . . . . ?
N6 C57 C58 O10 -35.2(6) . . . . ?
N6 C59 C60 C61 48.2(5) . . . . ?
N6 C59 C60 C65 -138.3(4) . . . . ?
C45 C46 C47 C48 2.5(8) . . . . ?
C45 C50 C52 N5 38.0(6) . . . . ?
C46 C45 C50 C49 -0.8(6) . . . . ?
C46 C45 C50 C52 172.1(4) . . . . ?
C46 C47 C48 C49 -1.7(8) . . . . ?
C46 C47 C48 C51 -179.4(5) . . . . ?
C47 C48 C49 C50 -0.2(8) . . . . ?
C48 C49 C50 C45 1.5(7) . . . . ?
C48 C49 C50 C52 -171.7(4) . . . . ?
C49 C50 C52 N5 -149.0(4) . . . . ?
C50 C45 C46 Br5 -178.2(3) . . . . ?
C50 C45 C46 C47 -1.2(7) . . . . ?
C51 C48 C49 C50 177.5(5) . . . . ?
C52 N5 C53 C54 -160.7(3) . . . . ?
C52 N5 C55 C56 155.1(4) . . . . ?
C53 N5 C52 C50 59.6(5) . . . . ?
C53 N5 C55 C56 -82.9(5) . . . . ?
C55 N5 C52 C50 -177.2(3) . . . . ?
C55 N5 C53 C54 79.0(4) . . . . ?
C56 N6 C57 C58 127.7(4) . . . . ?
C56 N6 C59 C60 -177.6(3) . . . . ?
C57 N6 C56 C55 -76.0(4) . . . . ?
C57 N6 C59 C60 59.9(5) . . . . ?
C59 N6 C56 C55 161.2(3) . . . . ?
C59 N6 C57 C58 -112.0(5) . . . . ?
C59 C60 C61 O12 -7.8(6) . . . . ?
C59 C60 C61 C62 171.3(4) . . . . ?
C59 C60 C65 C64 -171.9(4) . . . . ?
C60 C61 C62 Br6 -178.0(3) . . . . ?
C60 C61 C62 C63 1.1(6) . . . . ?
C61 C60 C65 C64 1.7(7) . . . . ?
C61 C62 C63 C64 0.6(7) . . . . ?
C62 C63 C64 C65 -1.1(7) . . . . ?
C62 C63 C64 C66 178.5(5) . . . . ?
C63 C64 C65 C60 0.0(7) . . . . ?
C65 C60 C61 O12 178.7(4) . . . . ?
C65 C60 C61 C62 -2.2(6) . . . . ?
C66 C64 C65 C60 -179.7(5) . . . . ?
Br7 C68 C69 C70 -179.6(3) . . . . ?
Br8 C84 C85 C86 177.0(3) . . . . ?
Ti4 O13 C67 C68 169.3(3) . . . . ?
Ti4 O13 C67 C72 -10.5(6) . . . . ?
Ti4 O14 C76 C75 -20.9(4) . . . . ?
Ti4 O15 C80 C79 -17.3(5) . . . . ?
Ti4 O16 C83 C82 -9.4(6) . . . . ?
Ti4 O16 C83 C84 168.9(3) . . . . ?
Ti4 N7 C74 C72 -59.2(4) . . . . ?
Ti4 N7 C75 C76 -34.0(4) . . . . ?
Ti4 N7 C77 C78 36.0(4) . . . . ?
Ti4 N8 C78 C77 36.2(4) . . . . ?
Ti4 N8 C79 C80 -35.5(4) . . . . ?
Ti4 N8 C81 C82 -63.1(4) . . . . ?
O13 Ti4 O14 C76 84.7(3) . . . . ?
O13 Ti4 O16 C83 -179.0(4) . . . . ?
O13 C67 C68 Br7 1.8(5) . . . . ?
O13 C67 C68 C69 -177.0(4) . . . . ?
O13 C67 C72 C71 176.2(4) . . . . ?
O13 C67 C72 C74 -6.5(6) . . . . ?
O14 Ti4 O13 C67 -81.3(4) . . . . ?
O14 Ti4 O16 C83 78.0(4) . . . . ?
O15 Ti4 O13 C67 80.5(4) . . . . ?
O15 Ti4 O14 C76 -37.4(5) . . . . ?
O15 Ti4 O16 C83 -85.2(4) . . . . ?
O16 Ti4 O13 C67 -179.4(4) . . . . ?
O16 Ti4 O14 C76 -166.3(3) . . . . ?
O16 C83 C84 Br8 3.5(5) . . . . ?
O16 C83 C84 C85 -178.3(4) . . . . ?
N7 Ti4 O13 C67 -4.8(4) . . . . ?
N7 Ti4 O14 C76 1.3(3) . . . . ?
N7 Ti4 O16 C83 22.4(8) . . . . ?
N7 C75 C76 O14 35.4(4) . . . . ?
N7 C77 C78 N8 -50.3(5) . . . . ?
N8 Ti4 O13 C67 36.6(7) . . . . ?
N8 Ti4 O14 C76 -80.3(3) . . . . ?
N8 Ti4 O16 C83 -8.9(4) . . . . ?
N8 C79 C80 O15 34.5(5) . . . . ?
N8 C81 C82 C83 44.7(5) . . . . ?
N8 C81 C82 C87 -137.8(4) . . . . ?
C67 C68 C69 C70 -0.8(7) . . . . ?
C67 C72 C74 N7 44.6(5) . . . . ?
C68 C67 C72 C71 -3.6(6) . . . . ?
C68 C67 C72 C74 173.7(4) . . . . ?
C68 C69 C70 C71 -0.4(7) . . . . ?
C68 C69 C70 C73 179.6(5) . . . . ?
C69 C70 C71 C72 -0.5(7) . . . . ?
C70 C71 C72 C67 2.5(7) . . . . ?
C70 C71 C72 C74 -174.8(4) . . . . ?
C71 C72 C74 N7 -138.2(4) . . . . ?
C72 C67 C68 Br7 -178.4(3) . . . . ?
C72 C67 C68 C69 2.8(6) . . . . ?
C73 C70 C71 C72 179.6(4) . . . . ?
C74 N7 C75 C76 -156.6(3) . . . . ?
C74 N7 C77 C78 158.1(4) . . . . ?
C75 N7 C74 C72 59.9(4) . . . . ?
C75 N7 C77 C78 -81.4(4) . . . . ?
C77 N7 C74 C72 -178.1(3) . . . . ?
C77 N7 C75 C76 83.8(4) . . . . ?
C78 N8 C79 C80 83.1(4) . . . . ?
C78 N8 C81 C82 178.9(3) . . . . ?
C79 N8 C78 C77 -82.4(4) . . . . ?
C79 N8 C81 C82 56.2(4) . . . . ?
C81 N8 C78 C77 155.8(3) . . . . ?
C81 N8 C79 C80 -156.2(3) . . . . ?
C81 C82 C83 O16 -4.0(6) . . . . ?
C81 C82 C83 C84 177.7(4) . . . . ?
C81 C82 C87 C86 -176.7(4) . . . . ?
C82 C83 C84 Br8 -178.1(3) . . . . ?
C82 C83 C84 C85 0.0(6) . . . . ?
C83 C82 C87 C86 0.9(6) . . . . ?
C83 C84 C85 C86 -1.2(7) . . . . ?
C84 C85 C86 C87 2.1(6) . . . . ?
C84 C85 C86 C88 -179.6(4) . . . . ?
C85 C86 C87 C82 -2.0(7) . . . . ?
C87 C82 C83 O16 178.5(4) . . . . ?
C87 C82 C83 C84 0.1(6) . . . . ?
C88 C86 C87 C82 179.7(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9982 -0.0065 1.0041 -0.0020 0.0483 -0.0036
0.9982 0.0065 -1.0041 0.0020 -0.0483 0.0036
4.7658 16.9713 6.5861 -0.3988 -0.0100 0.9170
-6.3105 -16.0107 -10.3052 0.5297 0.0135 -0.8481
-11.7412 0.0317 -26.4867 0.9934 0.0261 0.1119
11.7412 -0.0317 26.4867 -0.9934 -0.0261 -0.1119
-23.6110 -0.1704 -0.9050 0.6087 0.7934 0.0090
10.8060 15.8711 -3.3426 -0.2775 -0.3609 0.8903
-6.5750 16.8528 -4.2721 0.1706 0.2233 0.9597
14.0878 0.5016 -29.2986 0.4267 -0.8946 0.1326
8.5427 13.0539 -20.6915 0.2567 -0.5392 0.8021
5.1047 0.1306 -33.1635 0.7537 -0.6437 0.1326
